3-bromopropylbenzene;6-phenylhexan-1-ol

C21H29BrO — CID 157464823

IUPAC3-bromopropylbenzene;6-phenylhexan-1-ol
SMILESBrCCCc1ccccc1.OCCCCCCc1ccccc1
InChIInChI=1S/C12H18O.C9H11Br/c13-11-7-2-1-4-8-12-9-5-3-6-10-12;10-8-4-7-9-5-2-1-3-6-9/h3,5-6,9-10,13H,1-2,4,7-8,11H2;1-3,5-6H,4,7-8H2
InChIKeyBUISHZIDBUMZLE-UHFFFAOYSA-N
MW377.37 g/mol
LogP5.80
Rot. Bonds9

About 3-bromopropylbenzene;6-phenylhexan-1-ol

3-bromopropylbenzene;6-phenylhexan-1-ol (PubChem CID 157464823) has the molecular formula C21H29BrO and a molecular weight of 377.37 g/mol. Its IUPAC name is 3-bromopropylbenzene;6-phenylhexan-1-ol.

Molecular Properties

Compound Name3-bromopropylbenzene;6-phenylhexan-1-ol
PubChem CID157464823
Molecular FormulaC21H29BrO
Molecular Weight377.37 g/mol
Exact Mass376.14
IUPAC Name3-bromopropylbenzene;6-phenylhexan-1-ol
SMILESBrCCCc1ccccc1.OCCCCCCc1ccccc1
InChIInChI=1S/C12H18O.C9H11Br/c13-11-7-2-1-4-8-12-9-5-3-6-10-12;10-8-4-7-9-5-2-1-3-6-9/h3,5-6,9-10,13H,1-2,4,7-8,11H2;1-3,5-6H,4,7-8H2
InChIKeyBUISHZIDBUMZLE-UHFFFAOYSA-N
XLogP5.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.37
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromopropylbenzene;6-phenylhexan-1-ol?
The IUPAC name of 3-bromopropylbenzene;6-phenylhexan-1-ol (CID 157464823) is 3-bromopropylbenzene;6-phenylhexan-1-ol.
What is the SMILES notation for 3-bromopropylbenzene;6-phenylhexan-1-ol?
The canonical SMILES for 3-bromopropylbenzene;6-phenylhexan-1-ol is BrCCCc1ccccc1.OCCCCCCc1ccccc1.
What is the InChIKey of 3-bromopropylbenzene;6-phenylhexan-1-ol?
The InChIKey is BUISHZIDBUMZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O.C9H11Br/c13-11-7-2-1-4-8-12-9-5-3-6-10-12;10-8-4-7-9-5-2-1-3-6-9/h3,5-6,9-10,13H,1-2,4,7-8,11H2;1-3,5-6H,4,7-8H2.
What are the key properties of 3-bromopropylbenzene;6-phenylhexan-1-ol?
3-bromopropylbenzene;6-phenylhexan-1-ol has a molecular weight of 377.37 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropylbenzene;6-phenylhexan-1-ol is sourced from PubChem (CID 157464823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).